ChemSpider 2D Image | N-Benzoyl-N-(2-pyridinyl)benzamide | C19H14N2O2

N-Benzoyl-N-(2-pyridinyl)benzamide

  • Molecular FormulaC19H14N2O2
  • Average mass302.327 Da
  • Monoisotopic mass302.105530 Da
  • ChemSpider ID248865

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzamide, N-benzoyl-N-2-pyridinyl- [ACD/Index Name]
N-Benzoyl-N-(2-pyridinyl)benzamid [German] [ACD/IUPAC Name]
N-Benzoyl-N-(2-pyridinyl)benzamide [ACD/IUPAC Name]
N-Benzoyl-N-(2-pyridinyl)benzamide [French] [ACD/IUPAC Name]
N-Benzoyl-N-(pyridin-2-yl)benzamide
N-Benzoyl-N-pyridin-2-yl-benzamide
71653-61-7 [RN]
N-(benzoyl)-N-(2-pyridyl)benzamide
N-benzoyl-N-2-pyridinylbenzamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00485852 [DBID]
NSC136117 [DBID]
ZINC00315937 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 487.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.5±23.7 °C
Index of Refraction: 1.662
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.36
ACD/KOC (pH 5.5): 782.35
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.36
ACD/KOC (pH 7.4): 782.38
Polar Surface Area: 50 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 239.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-010  (Modified Grain method)
    Subcooled liquid VP: 3.47E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  853
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.445 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.726E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7052
   Biowin2 (Non-Linear Model)     :   0.6628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1057
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5775
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.63E-006 Pa (3.47E-008 mm Hg)
  Log Koa (Koawin est  ): 10.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  0.00865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.409 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9111 E-12 cm3/molecule-sec
      Half-Life =     1.809 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2750
      Log Koc:  3.439 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.332 (BCF = 2.148)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.698E+007  hours   (2.791E+006 days)
    Half-Life from Model Lake : 7.306E+008  hours   (3.044E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00659         43.4         1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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